/YGG YGG-H_cc_007_OptFreq

Title:	/YGG YGG-H_cc_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304149
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_007_OptFreq
N	-2.159728	-2.573024	1.636771
H	-2.354425	-2.821739	2.594054
C	-2.538040	-3.506319	0.608538
C	-1.390879	-4.401151	0.124370
H	-3.351957	-4.123592	0.992626
H	-2.937133	-2.990378	-0.271174
O	-0.232818	-4.142479	0.303597
C	-1.335643	-1.497498	1.507386
C	-0.923450	-1.115129	0.082128
O	-0.950319	-0.859234	2.463162
N	-0.018377	0.008055	0.066127
H	-1.813056	-0.850544	-0.494208
H	-0.466632	-1.972432	-0.405777
H	-0.408134	0.930261	0.191927
C	1.317866	-0.013575	0.026561
C	2.065730	-1.364974	0.007018
O	1.994595	1.008408	-0.020900
H	1.696580	-1.995956	-0.800976
O	-1.751012	-5.477716	-0.582364
H	-2.706914	-5.589890	-0.619343
N	3.474836	-0.956194	-0.309788
H	3.827942	-1.327866	-1.186193
H	3.405672	0.093822	-0.335915
H	4.094495	-1.207863	0.468918
C	2.048307	-2.141160	1.342282
H	2.405563	-3.152372	1.140055
H	1.020204	-2.241200	1.674196
C	2.897432	-1.478950	2.397002
C	4.183829	-1.942964	2.662616
C	2.434356	-0.360147	3.097353
C	5.003477	-1.306380	3.589158
H	4.547950	-2.841520	2.170416
C	3.236800	0.278470	4.021647
H	1.423220	-0.004452	2.932495
C	4.529941	-0.189013	4.268351
H	5.997157	-1.690787	3.793034
H	2.879561	1.138515	4.573779
O	5.263973	0.483529	5.185270
H	6.120090	0.065221	5.306327

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.439244
N1	C8	1.361107
N1	H2	1.008046
C3	C4	1.533337
C3	H6	1.095155
C3	H5	1.091334
C4	O19	1.337221
C4	O7	1.200058
C8	C9	1.532145
C8	O10	1.212173
C9	N11	1.442552
C9	H12	1.092505
C9	H13	1.087061
N11	C15	1.337004
N11	H14	1.009059
C15	C16	1.544656
C15	O17	1.226647
C16	C25	1.544571
C16	N21	1.501015
C16	H18	1.089617
O19	H20	0.963171
N21	H23	1.052616
N21	H24	1.026498
N21	H22	1.015337
C25	C28	1.507305
C25	H26	1.091365
C25	H27	1.084975
C28	C30	1.398803
C28	C29	1.393082
C29	C31	1.391238
C29	H32	1.087312
C30	C33	1.380604
C30	H34	1.084478
C31	C35	1.390701
C31	H36	1.084774
C33	C35	1.397003
C33	H37	1.082657
C35	O38	1.353461
O38	H39	0.960506

Total SCF energy

	Value	Units
Total Energy	-1047.12356133	Eh
Nuclear Repulsion	1749.98351063	Eh
Electronic Energy	-2797.10707196	Eh
One Electron Energy	-4884.64405076	Eh
Two Electron Energy	2087.53697880	Eh
Potential Energy	-2089.09552559	Eh
Kinetic Energy	1041.97196426	Eh
Virial Ratio	2.00494408
Dispersion correction	-0.085514405	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83353	-1.26550	-0.43197
y	-2.91035	1.48659	-1.42375
z	-4.94624	2.21750	-2.72873
μ [Debye]			7.89990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12356133	Eh
Final Single Point Energy	-1047.21400354
Nuclear Repulsion	1749.98351063	Eh
Zero point vibrational energy	0.3236355	Eh
Dispersion correction	-0.085514405	Eh


Total enthalpy	-1046.86744936	Eh
Final Gibbs free energy	-1046.93117158	Eh

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